# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 02:36:12 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: N'-[(1S,2R)-2-[(2R,4R)-4-(benzyloxy)pyrrolidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3C[C@H](CN3)OCc4ccccc4
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 CS7  CS7  N'-[(1S,2R)-2-[(2R,4R)-4-(benzyloxy)pyrrolidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide  ligand  87  44  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CS7
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 CS7  F1    F  F     0  -0.312   0.7985   4.2246   3.3104
 CS7  F2    F  F     0  -0.310   3.7044   3.3616  -0.2435
 CS7  N1    N  NH1   0  -0.645  -0.3281   0.6889  -1.1643
 CS7  C1    C  CH1   0  -0.076  -1.4562   1.5324  -0.8395
 CS7  C2    C  CH1   0   0.003  -2.6508   1.1155  -1.7103
 CS7  C3    C  CH1   0  -0.123  -3.9136   1.9165  -1.4255
 CS7  O1    O  OH1   0  -0.663  -2.3272   1.1489  -3.0832
 CS7  N2    N  NH1   0  -0.587  -4.2255   1.9602   0.0020
 CS7  C4    C  CH2   0  -0.349  -5.6712   2.1286   0.0480
 CS7  C5    C  CH1   0   0.031  -6.2179   1.2066  -1.0466
 CS7  C6    C  CH2   0  -0.482  -5.1717   1.3660  -2.1503
 CS7  C8    C  CR6   0   0.175   0.0988   3.3553  -0.1206
 CS7  C9    C  CR16  0  -0.464  -0.1020   3.6918   1.2146
 CS7  C10   C  CR6   0   0.558   0.9948   3.9031   2.0234
 CS7  C11   C  CR16  0  -0.575   2.2953   3.7951   1.5678
 CS7  C12   C  CR6   0   0.563   2.4579   3.4690   0.2357
 CS7  C13   C  CR16  0  -0.484   1.3942   3.2529  -0.6184
 CS7  C14   C  CR6   0  -0.036   4.0247  -1.1113  -0.5427
 CS7  C15   C  CR16  0  -0.313   3.9806  -1.8058  -1.7468
 CS7  C16   C  CR6   0   0.133   2.8068  -1.8804  -2.4896
 CS7  C17   C  CR16  0  -0.352   1.6733  -1.2353  -2.0030
 CS7  C18   C  CR6   0   0.003   1.7063  -0.5339  -0.8019
 CS7  C19   C  CR16  0  -0.322   2.8876  -0.4721  -0.0718
 CS7  C22   C  CH3   0  -0.723   2.7534  -2.6598  -3.7703
 CS7  N3    N  NT    0  -0.440   5.8473  -2.0239   0.7967
 CS7  O3    O  O     0  -0.484   5.8259   0.1713   0.2565
 CS7  O4    O  O2    0  -0.493  -6.2053  -0.1488  -0.6354
 CS7  C23   C  CH2   0  -0.207  -7.2644  -0.5046   0.2221
 CS7  C24   C  CR6   0   0.079  -7.0756  -1.9340   0.6428
 CS7  C25   C  CR16  0  -0.313  -8.0551  -2.8885   0.3942
 CS7  C26   C  CR16  0  -0.241  -7.8757  -4.2093   0.7899
 CS7  C27   C  CR16  0  -0.267  -6.7067  -4.5883   1.4333
 CS7  C28   C  CR16  0  -0.243  -5.7194  -3.6407   1.6818
 CS7  C29   C  CR16  0  -0.285  -5.9032  -2.3237   1.2893
 CS7  C30   C  CH2   0  -0.301   5.1673  -3.3038   0.9236
 CS7  C31   C  CH2   0  -0.430   5.7622  -4.4041   0.0535
 CS7  C32   C  CH3   0  -0.667   4.9998  -5.7107   0.2180
 CS7  C33   C  CH2   0  -0.303   7.0902  -1.8746   1.5405
 CS7  C34   C  CH2   0  -0.430   6.8770  -1.3814   2.9675
 CS7  C35   C  CH3   0  -0.666   8.1893  -1.3024   3.7337
 CS7  HN1   H  HNH1  0   0.399  -0.0475   0.6745  -2.1328
 CS7  H1    H  HCH1  0   0.270  -1.7105   1.3454   0.2040
 CS7  H2    H  HCH1  0   0.246  -2.8525   0.0620  -1.4823
 CS7  H3    H  HCH1  0   0.238  -3.7529   2.9499  -1.7581
 CS7  HO1   H  HOH1  0   0.451  -2.3380   2.0626  -3.3885
 CS7  HN2   H  HNH1  0   0.342  -4.0143   1.0548   0.4106
 CS7  H41   H  HCH2  0   0.251  -6.0573   1.9230   1.0472
 CS7  H42   H  HCH2  0   0.236  -5.9270   3.1653  -0.1919
 CS7  H5    H  HCH1  0   0.221  -7.2249   1.4951  -1.3742
 CS7  H61   H  HCH2  0   0.251  -5.5206   2.0610  -2.9140
 CS7  H62   H  HCH2  0   0.248  -4.9870   0.4108  -2.6449
 CS7  H71   H  HCH2  0   0.255  -0.8470   3.2432  -2.0313
 CS7  H72   H  HCH2  0   0.276  -1.9350   3.6303  -0.7022
 CS7  H9    H  HCR6  0   0.270  -1.1029   3.7766   1.6192
 CS7  H11   H  HCR6  0   0.298   3.1424   3.9620   2.2199
 CS7  H13   H  HCR6  0   0.276   1.5731   3.0000  -1.6555
 CS7  H15   H  HCR6  0   0.258   4.8749  -2.2887  -2.1227
 CS7  H17   H  HCR6  0   0.254   0.7513  -1.3063  -2.5697
 CS7  H19   H  HCR6  0   0.257   2.9165   0.0797   0.8587
 CS7  H221  H  HCH3  0   0.254   2.3511  -3.6601  -3.5983
 CS7  H222  H  HCH3  0   0.249   2.1136  -2.1753  -4.5071
 CS7  H223  H  HCH3  0   0.248   3.7442  -2.7781  -4.2071
 CS7  H231  H  HCH2  0   0.216  -7.2902   0.1388   1.1116
 CS7  H232  H  HCH2  0   0.222  -8.2335  -0.3839  -0.2807
 CS7  H25   H  HCR6  0   0.252  -8.9663  -2.5997  -0.1166
 CS7  H26   H  HCR6  0   0.255  -8.6471  -4.9415   0.5884
 CS7  H27   H  HCR6  0   0.256  -6.5624  -5.6162   1.7401
 CS7  H28   H  HCR6  0   0.255  -4.8055  -3.9309   2.1843
 CS7  H29   H  HCR6  0   0.249  -5.1298  -1.5921   1.4904
 CS7  H301  H  HCH2  0   0.250   5.2117  -3.6065   1.9746
 CS7  H302  H  HCH2  0   0.260   4.1103  -3.1777   0.6922
 CS7  H311  H  HCH2  0   0.224   5.7445  -4.0930  -0.9935
 CS7  H312  H  HCH2  0   0.229   6.8132  -4.5563   0.3131
 CS7  H321  H  HCH3  0   0.236   5.4316  -6.4989  -0.3980
 CS7  H322  H  HCH3  0   0.223   5.0184  -6.0541   1.2538
 CS7  H323  H  HCH3  0   0.223   3.9546  -5.5968  -0.0748
 CS7  H331  H  HCH2  0   0.244   7.5877  -2.8467   1.5579
 CS7  H332  H  HCH2  0   0.249   7.7531  -1.1959   1.0033
 CS7  H341  H  HCH2  0   0.230   6.4013  -0.3991   2.9406
 CS7  H342  H  HCH2  0   0.223   6.1861  -2.0518   3.4865
 CS7  H351  H  HCH3  0   0.222   8.8894  -0.6173   3.2521
 CS7  H352  H  HCH3  0   0.233   8.0304  -0.9493   4.7525
 CS7  H353  H  HCH3  0   0.221   8.6730  -2.2791   3.7944
 CS7  C7    C  CH2   0  -0.551  -1.0783   3.0176  -0.9869
 CS7  C21   C  C     0   0.535   0.5050   0.1642  -0.2463
 CS7  C20   C  C     0   0.511   5.3116  -0.9383   0.2084
 CS7  O2    O  O     0  -0.474   0.3254   0.2438   0.9591

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 CS7  F1   C10   single    1.341  0.020  1.341
 CS7  F2   C12   single    1.340  0.020  1.340
 CS7  N1   C1    single    1.446  0.020  1.446
 CS7  N1   C21   single    1.346  0.020  1.346
 CS7  N1   HN1   single    0.860  0.020  1.020
 CS7  C1   C7    single    1.540  0.020  1.540
 CS7  C1   C2    single    1.536  0.020  1.536
 CS7  C1   H1    single    0.970  0.020  1.090
 CS7  C2   O1    single    1.411  0.020  1.411
 CS7  C2   C3    single    1.522  0.020  1.522
 CS7  C2   H2    single    0.970  0.020  1.090
 CS7  C3   C6    single    1.553  0.020  1.553
 CS7  C3   N2    single    1.462  0.020  1.462
 CS7  C3   H3    single    0.970  0.020  1.090
 CS7  O1   HO1   single    0.850  0.020  0.980
 CS7  N2   C4    single    1.456  0.020  1.456
 CS7  N2   HN2   single    0.890  0.020  1.040
 CS7  C4   C5    single    1.532  0.020  1.532
 CS7  C4   H41   single    0.970  0.020  1.090
 CS7  C4   H42   single    0.970  0.020  1.090
 CS7  C5   C6    single    1.529  0.020  1.529
 CS7  C5   O4    single    1.416  0.020  1.416
 CS7  C5   H5    single    0.970  0.020  1.090
 CS7  C6   H61   single    0.970  0.020  1.090
 CS7  C6   H62   single    0.970  0.020  1.090
 CS7  C7   C8    single    1.500  0.020  1.500
 CS7  C7   H71   single    0.970  0.020  1.090
 CS7  C7   H72   single    0.970  0.020  1.090
 CS7  C8   C13   aromatic  1.392  0.020  1.392
 CS7  C8   C9    aromatic  1.392  0.020  1.392
 CS7  C9   C10   aromatic  1.379  0.020  1.379
 CS7  C9   H9    single    0.930  0.020  1.080
 CS7  C10  C11   aromatic  1.382  0.020  1.382
 CS7  C11  C12   aromatic  1.381  0.020  1.381
 CS7  C11  H11   single    0.930  0.020  1.080
 CS7  C12  C13   aromatic  1.381  0.020  1.381
 CS7  C13  H13   single    0.930  0.020  1.080
 CS7  C14  C20   single    1.500  0.020  1.500
 CS7  C14  C19   aromatic  1.387  0.020  1.387
 CS7  C14  C15   aromatic  1.391  0.020  1.391
 CS7  C15  C16   aromatic  1.391  0.020  1.391
 CS7  C15  H15   single    0.930  0.020  1.080
 CS7  C16  C17   aromatic  1.392  0.020  1.392
 CS7  C16  C22   single    1.500  0.020  1.500
 CS7  C17  C18   aromatic  1.391  0.020  1.391
 CS7  C17  H17   single    0.930  0.020  1.080
 CS7  C18  C19   aromatic  1.390  0.020  1.390
 CS7  C18  C21   single    1.496  0.020  1.496
 CS7  C19  H19   single    0.930  0.020  1.080
 CS7  C20  N3    single    1.346  0.020  1.346
 CS7  C20  O3    double    1.224  0.020  1.224
 CS7  C21  O2    double    1.221  0.020  1.221
 CS7  C22  H221  single    0.970  0.020  1.090
 CS7  C22  H222  single    0.970  0.020  1.090
 CS7  C22  H223  single    0.970  0.020  1.090
 CS7  N3   C33   single    1.456  0.020  1.456
 CS7  N3   C30   single    1.455  0.020  1.455
 CS7  O4   C23   single    1.408  0.020  1.408
 CS7  C23  C24   single    1.502  0.020  1.502
 CS7  C23  H231  single    0.970  0.020  1.090
 CS7  C23  H232  single    0.970  0.020  1.090
 CS7  C24  C29   aromatic  1.394  0.020  1.394
 CS7  C24  C25   aromatic  1.390  0.020  1.390
 CS7  C25  C26   aromatic  1.390  0.020  1.390
 CS7  C25  H25   single    0.930  0.020  1.080
 CS7  C26  C27   aromatic  1.387  0.020  1.387
 CS7  C26  H26   single    0.930  0.020  1.080
 CS7  C27  C28   aromatic  1.391  0.020  1.391
 CS7  C27  H27   single    0.930  0.020  1.080
 CS7  C28  C29   aromatic  1.386  0.020  1.386
 CS7  C28  H28   single    0.930  0.020  1.080
 CS7  C29  H29   single    0.930  0.020  1.080
 CS7  C30  C31   single    1.524  0.020  1.524
 CS7  C30  H301  single    0.970  0.020  1.090
 CS7  C30  H302  single    0.970  0.020  1.090
 CS7  C31  C32   single    1.522  0.020  1.522
 CS7  C31  H311  single    0.970  0.020  1.090
 CS7  C31  H312  single    0.970  0.020  1.090
 CS7  C32  H321  single    0.970  0.020  1.090
 CS7  C32  H322  single    0.970  0.020  1.090
 CS7  C32  H323  single    0.970  0.020  1.090
 CS7  C33  C34   single    1.525  0.020  1.525
 CS7  C33  H331  single    0.970  0.020  1.090
 CS7  C33  H332  single    0.970  0.020  1.090
 CS7  C34  C35   single    1.522  0.020  1.522
 CS7  C34  H341  single    0.970  0.020  1.090
 CS7  C34  H342  single    0.970  0.020  1.090
 CS7  C35  H351  single    0.970  0.020  1.090
 CS7  C35  H352  single    0.970  0.020  1.090
 CS7  C35  H353  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 CS7  HN1   N1   C21   118.50  3.000
 CS7  HN1   N1   C1    116.18  3.000
 CS7  C21   N1   C1    123.86  3.000
 CS7  H1    C1   C7    108.32  3.000
 CS7  H1    C1   C2    108.34  3.000
 CS7  C7    C1   C2    113.48  3.000
 CS7  H1    C1   N1    107.28  3.000
 CS7  C2    C1   N1    108.73  3.000
 CS7  C7    C1   N1    110.48  3.000
 CS7  H2    C2   O1    105.50  3.000
 CS7  H2    C2   C3    108.30  3.000
 CS7  O1    C2   C3    111.09  3.000
 CS7  H2    C2   C1    106.62  3.000
 CS7  C3    C2   C1    113.35  3.000
 CS7  O1    C2   C1    111.52  3.000
 CS7  H3    C3   C6    108.12  3.000
 CS7  H3    C3   N2    107.40  3.000
 CS7  C6    C3   N2    107.07  3.000
 CS7  H3    C3   C2    108.50  3.000
 CS7  N2    C3   C2    112.05  3.000
 CS7  C6    C3   C2    113.47  3.000
 CS7  HO1   O1   C2    109.16  3.000
 CS7  HN2   N2   C4    107.27  3.000
 CS7  HN2   N2   C3    108.78  3.000
 CS7  C4    N2   C3    104.25  3.000
 CS7  H42   C4   H41   107.25  3.000
 CS7  H42   C4   C5    109.28  3.000
 CS7  H41   C4   C5    114.50  3.000
 CS7  H42   C4   N2    109.56  3.000
 CS7  H41   C4   N2    111.01  3.000
 CS7  C5    C4   N2    105.19  3.000
 CS7  H5    C5   O4    110.26  3.000
 CS7  H5    C5   C6    112.64  3.000
 CS7  O4    C5   C6    107.65  3.000
 CS7  H5    C5   C4    112.49  3.000
 CS7  O4    C5   C4    111.43  3.000
 CS7  C6    C5   C4    102.05  3.000
 CS7  H62   C6   H61   107.14  3.000
 CS7  H62   C6   C5    110.59  3.000
 CS7  H61   C6   C5    110.68  3.000
 CS7  H62   C6   C3    112.62  3.000
 CS7  H61   C6   C3    111.13  3.000
 CS7  C5    C6   C3    104.74  3.000
 CS7  C13   C8   C9    119.69  3.000
 CS7  C9    C8   C7    119.69  3.000
 CS7  C13   C8   C7    120.49  3.000
 CS7  H9    C9   C10   120.26  3.000
 CS7  H9    C9   C8    120.72  3.000
 CS7  C10   C9   C8    119.01  3.000
 CS7  C11   C10  C9    122.89  3.000
 CS7  C11   C10  F1    118.21  3.000
 CS7  C9    C10  F1    118.90  3.000
 CS7  H11   C11  C12   121.71  3.000
 CS7  H11   C11  C10   121.73  3.000
 CS7  C12   C11  C10   116.56  3.000
 CS7  C13   C12  C11   122.87  3.000
 CS7  C13   C12  F2    118.87  3.000
 CS7  C11   C12  F2    118.25  3.000
 CS7  H13   C13  C12   120.12  3.000
 CS7  H13   C13  C8    120.91  3.000
 CS7  C12   C13  C8    118.96  3.000
 CS7  C20   C14  C19   118.70  3.000
 CS7  C19   C14  C15   119.87  3.000
 CS7  C20   C14  C15   121.22  3.000
 CS7  H15   C15  C16   119.15  3.000
 CS7  H15   C15  C14   119.78  3.000
 CS7  C16   C15  C14   121.06  3.000
 CS7  C22   C16  C17   120.67  3.000
 CS7  C22   C16  C15   120.92  3.000
 CS7  C17   C16  C15   118.40  3.000
 CS7  H17   C17  C18   120.28  3.000
 CS7  H17   C17  C16   118.64  3.000
 CS7  C18   C17  C16   121.07  3.000
 CS7  C21   C18  C19   117.80  3.000
 CS7  C21   C18  C17   122.46  3.000
 CS7  C19   C18  C17   119.74  3.000
 CS7  H19   C19  C18   119.80  3.000
 CS7  H19   C19  C14   120.33  3.000
 CS7  C18   C19  C14   119.87  3.000
 CS7  H223  C22  H222  108.13  3.000
 CS7  H223  C22  H221  107.38  3.000
 CS7  H222  C22  H221  107.31  3.000
 CS7  H223  C22  C16   111.49  3.000
 CS7  H222  C22  C16   111.55  3.000
 CS7  H221  C22  C16   110.78  3.000
 CS7  C33   N3   C30   116.40  3.000
 CS7  C30   N3   C20   124.17  3.000
 CS7  C33   N3   C20   118.71  3.000
 CS7  C23   O4   C5    114.32  3.000
 CS7  H232  C23  H231  106.60  3.000
 CS7  H232  C23  C24   110.10  3.000
 CS7  H231  C23  C24   109.49  3.000
 CS7  H232  C23  O4    110.91  3.000
 CS7  H231  C23  O4    111.27  3.000
 CS7  C24   C23  O4    108.45  3.000
 CS7  C29   C24  C25   118.91  3.000
 CS7  C25   C24  C23   120.98  3.000
 CS7  C29   C24  C23   120.11  3.000
 CS7  H25   C25  C26   119.72  3.000
 CS7  H25   C25  C24   119.58  3.000
 CS7  C26   C25  C24   120.70  3.000
 CS7  H26   C26  C27   120.14  3.000
 CS7  H26   C26  C25   119.85  3.000
 CS7  C27   C26  C25   120.01  3.000
 CS7  H27   C27  C28   120.12  3.000
 CS7  H27   C27  C26   120.21  3.000
 CS7  C28   C27  C26   119.67  3.000
 CS7  H28   C28  C29   119.86  3.000
 CS7  H28   C28  C27   119.97  3.000
 CS7  C29   C28  C27   120.16  3.000
 CS7  H29   C29  C28   119.62  3.000
 CS7  H29   C29  C24   119.83  3.000
 CS7  C28   C29  C24   120.54  3.000
 CS7  H302  C30  H301  105.99  3.000
 CS7  H302  C30  C31   109.95  3.000
 CS7  H301  C30  C31   109.44  3.000
 CS7  H302  C30  N3    109.46  3.000
 CS7  H301  C30  N3    107.94  3.000
 CS7  C31   C30  N3    113.76  3.000
 CS7  H312  C31  H311  106.43  3.000
 CS7  H312  C31  C32   109.66  3.000
 CS7  H311  C31  C32   109.88  3.000
 CS7  H312  C31  C30   109.90  3.000
 CS7  H311  C31  C30   109.59  3.000
 CS7  C32   C31  C30   111.26  3.000
 CS7  H323  C32  H322  107.69  3.000
 CS7  H323  C32  H321  107.66  3.000
 CS7  H322  C32  H321  107.59  3.000
 CS7  H323  C32  C31   111.18  3.000
 CS7  H322  C32  C31   111.36  3.000
 CS7  H321  C32  C31   111.19  3.000
 CS7  H332  C33  H331  106.56  3.000
 CS7  H332  C33  C34   110.17  3.000
 CS7  H331  C33  C34   109.67  3.000
 CS7  H332  C33  N3    109.34  3.000
 CS7  H331  C33  N3    107.80  3.000
 CS7  C34   C33  N3    113.07  3.000
 CS7  H342  C34  H341  106.74  3.000
 CS7  H342  C34  C35   109.73  3.000
 CS7  H341  C34  C35   109.96  3.000
 CS7  H342  C34  C33   109.52  3.000
 CS7  H341  C34  C33   109.20  3.000
 CS7  C35   C34  C33   111.56  3.000
 CS7  H353  C35  H352  107.61  3.000
 CS7  H353  C35  H351  107.57  3.000
 CS7  H352  C35  H351  107.61  3.000
 CS7  H353  C35  C34   111.33  3.000
 CS7  H352  C35  C34   111.21  3.000
 CS7  H351  C35  C34   111.32  3.000
 CS7  H72   C7   H71   107.42  3.000
 CS7  H72   C7   C8    109.82  3.000
 CS7  H71   C7   C8    109.83  3.000
 CS7  H72   C7   C1    108.91  3.000
 CS7  H71   C7   C1    110.03  3.000
 CS7  C8    C7   C1    110.76  3.000
 CS7  O2    C21  C18   120.99  3.000
 CS7  O2    C21  N1    123.82  3.000
 CS7  C18   C21  N1    115.18  3.000
 CS7  O3    C20  N3    123.15  3.000
 CS7  O3    C20  C14   119.00  3.000
 CS7  N3    C20  C14   117.86  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 CS7  CONST_01  C11   C12  C13  C8      0.00   0.0  0
 CS7  CONST_02  C11   C10  C9   C8      0.00   0.0  0
 CS7  CONST_03  C12   C13  C8   C9      0.00   0.0  0
 CS7  CONST_04  C12   C11  C10  C9      0.00   0.0  0
 CS7  CONST_05  C13   C8   C9   C10     0.00   0.0  0
 CS7  CONST_06  C13   C12  C11  C10     0.00   0.0  0
 CS7  CONST_07  C17   C18  C19  C14     0.00   0.0  0
 CS7  CONST_08  C17   C16  C15  C14     0.00   0.0  0
 CS7  CONST_09  C18   C19  C14  C15     0.00   0.0  0
 CS7  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 CS7  CONST_11  C19   C14  C15  C16     0.00   0.0  0
 CS7  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 CS7  CONST_13  C27   C28  C29  C24     0.00   0.0  0
 CS7  CONST_14  C27   C26  C25  C24     0.00   0.0  0
 CS7  CONST_15  C28   C29  C24  C25     0.00   0.0  0
 CS7  CONST_16  C28   C27  C26  C25     0.00   0.0  0
 CS7  CONST_17  C29   C24  C25  C26     0.00   0.0  0
 CS7  CONST_18  C29   C28  C27  C26     0.00   0.0  0
 CS7  CONST_19  C8    C9   C10  F1    180.00   0.0  0
 CS7  CONST_20  C12   C11  C10  F1    180.00   0.0  0
 CS7  CONST_21  C10   C11  C12  F2    180.00   0.0  0
 CS7  CONST_22  C8    C13  C12  F2    180.00   0.0  0
 CS7  CONST_23  C12   C13  C8   C7    180.00   0.0  0
 CS7  CONST_24  C10   C9   C8   C7    180.00   0.0  0
 CS7  CONST_25  C21   C18  C19  C14   180.00   0.0  0
 CS7  CONST_26  C22   C16  C15  C14   180.00   0.0  0
 CS7  CONST_27  C20   C14  C15  C16   180.00   0.0  0
 CS7  CONST_28  C21   C18  C17  C16   180.00   0.0  0
 CS7  CONST_29  C22   C16  C17  C18   180.00   0.0  0
 CS7  CONST_30  C20   C14  C19  C18   180.00   0.0  0
 CS7  CONST_31  C28   C29  C24  C23   180.00   0.0  0
 CS7  CONST_32  C26   C25  C24  C23   180.00   0.0  0
 CS7  CONST_33  H13   C13  C8   C9    180.00   0.0  0
 CS7  CONST_34  H11   C11  C10  C9    180.00   0.0  0
 CS7  CONST_35  H9    C9   C10  C11   180.00   0.0  0
 CS7  CONST_36  H19   C19  C14  C15   180.00   0.0  0
 CS7  CONST_37  H17   C17  C16  C15   180.00   0.0  0
 CS7  CONST_38  H15   C15  C16  C17   180.00   0.0  0
 CS7  CONST_39  H28   C28  C29  C24   180.00   0.0  0
 CS7  CONST_40  H26   C26  C25  C24   180.00   0.0  0
 CS7  CONST_41  H29   C29  C24  C25   180.00   0.0  0
 CS7  CONST_42  H27   C27  C26  C25   180.00   0.0  0
 CS7  CONST_43  H25   C25  C26  C27   180.00   0.0  0
 CS7  CONST_44  C18   C21  N1   C1    180.00   0.0  0
 CS7  CONST_45  C33   N3   C20  C14   180.00   0.0  0
 CS7  CONST_46  C30   N3   C20  C14     0.00   0.0  0
 CS7  CONST_47  HN1   N1   C21  C18     0.00   0.0  0
 CS7  CONST_48  O2    C21  N1   C1      0.00   0.0  0
 CS7  CONST_49  C33   N3   C20  O3      0.00   0.0  0
 CS7  CONST_50  C30   N3   C20  O3    180.00   0.0  0
 CS7  Var_01    C5    C4   N2   C3     41.17  30.0  1
 CS7  Var_02    C17   C18  C21  N1    -33.69  30.0  2
 CS7  Var_03    C13   C8   C7   C1     90.85  30.0  2
 CS7  Var_04    C24   C23  O4   C5   -176.46  30.0  3
 CS7  Var_05    N3    C20  C14  C15   -70.38  30.0  2
 CS7  Var_06    C29   C24  C23  O4     57.74  30.0  2
 CS7  Var_07    H221  C22  C16  C15    96.71  30.0  2
 CS7  Var_08    C34   C33  N3   C20    83.19  30.0  3
 CS7  Var_09    C31   C30  N3   C20   110.24  30.0  3
 CS7  Var_10    C35   C34  C33  N3    177.23  30.0  3
 CS7  Var_11    C32   C31  C30  N3   -179.35  30.0  3
 CS7  Var_12    H321  C32  C31  C30  -179.50  30.0  3
 CS7  Var_13    H351  C35  C34  C33    60.00  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CS7  chir_01  C1  N1  C7  C2  negativ
 CS7  chir_02  C2  O1  C1  C3  negativ
 CS7  chir_03  C3  N2  C6  C2  positiv
 CS7  chir_04  C5  O4  C4  C6  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 CS7  plan-1  F1   0.020
 CS7  plan-1  F2   0.020
 CS7  plan-1  C8   0.020
 CS7  plan-1  C9   0.020
 CS7  plan-1  C10  0.020
 CS7  plan-1  C11  0.020
 CS7  plan-1  C12  0.020
 CS7  plan-1  C13  0.020
 CS7  plan-1  H9   0.020
 CS7  plan-1  H11  0.020
 CS7  plan-1  H13  0.020
 CS7  plan-1  C7   0.020
 CS7  plan-2  C14  0.020
 CS7  plan-2  C15  0.020
 CS7  plan-2  C16  0.020
 CS7  plan-2  C17  0.020
 CS7  plan-2  C18  0.020
 CS7  plan-2  C19  0.020
 CS7  plan-2  C22  0.020
 CS7  plan-2  H15  0.020
 CS7  plan-2  H17  0.020
 CS7  plan-2  H19  0.020
 CS7  plan-2  C21  0.020
 CS7  plan-2  C20  0.020
 CS7  plan-3  C23  0.020
 CS7  plan-3  C24  0.020
 CS7  plan-3  C25  0.020
 CS7  plan-3  C26  0.020
 CS7  plan-3  C27  0.020
 CS7  plan-3  C28  0.020
 CS7  plan-3  C29  0.020
 CS7  plan-3  H25  0.020
 CS7  plan-3  H26  0.020
 CS7  plan-3  H27  0.020
 CS7  plan-3  H28  0.020
 CS7  plan-3  H29  0.020
 CS7  plan-4  C14  0.020
 CS7  plan-4  N3   0.020
 CS7  plan-4  O3   0.020
 CS7  plan-4  C30  0.020
 CS7  plan-4  C33  0.020
 CS7  plan-4  C20  0.020
 CS7  plan-5  N1   0.020
 CS7  plan-5  C1   0.020
 CS7  plan-5  C18  0.020
 CS7  plan-5  HN1  0.020
 CS7  plan-5  C21  0.020
 CS7  plan-5  O2   0.020

